[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C21H19FN4O4 — CID 9491328

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCNC(=O)CNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O4/c1-23-18(27)11-24-19(28)13-30-21(29)17-12-26(16-5-3-2-4-6-16)25-20(17)14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyBPOCGKQGCXUIBQ-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.70
Rot. Bonds7

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 9491328) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID9491328
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCNC(=O)CNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O4/c1-23-18(27)11-24-19(28)13-30-21(29)17-12-26(16-5-3-2-4-6-16)25-20(17)14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,24,28)
InChIKeyBPOCGKQGCXUIBQ-UHFFFAOYSA-N
XLogP1.70
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820496
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 23876125
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
[2-(2-cyanoethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726911
(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7806988

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 9491328) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is CNC(=O)CNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is BPOCGKQGCXUIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-23-18(27)11-24-19(28)13-30-21(29)17-12-26(16-5-3-2-4-6-16)25-20(17)14-7-9-15(22)10-8-14/h2-10,12H,11,13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 9491328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).